160190
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5.135
2.5369
2.5369
4.269
6.029
6.001
2.5369
6.0174
8.6709
3.403
4.269
3.403
4.269
5.135
4.269
6.001
5.135
3.403
5.135
4.269
3.403
6.029
6.935
4.269
6.935
7.7991
8.6671
9.5312
3.403
5.0051
2.866
3.732
5.672
6.6116
6.2131
2
2.5369
3.732
2.866
6.538
4.889
4.269
3.649
7.4708
2
7.3988
8.1958
9.2191
10.0669
9.8432
-0.8623
-0.3623
-2.3623
-3.3623
0.603
-3.3623
0.6377
3.6723
2.1102
-0.8623
-0.3623
-1.8623
-2.3623
-1.8623
0.6377
-2.3623
1.1377
1.1377
2.1377
2.6377
2.1377
2.6724
1.1169
3.6377
2.1585
0.6136
1.1102
0.6069
-0.2423
0.0627
-1.5523
-2.6723
-1.5523
-2.47
-1.7797
-0.6723
-2.9823
-3.6723
2.4477
-3.6723
3.6377
4.2577
3.6377
2.4706
0.9477
0.1401
0.1371
0.0711
0.2948
1.1426
8
8
5
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8
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5
10
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
647
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783C00000000000000000000000000000000000000344080000000000000810000001A00000800000C14A098023206800006008802A05200000208002420000088010608C80D373686351A827960A5E0150BB907C8ECFCCEE000030800180000C000061000300000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
8-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5-methyl-7-oxidanyl-2-(2-oxidanylidenepropyl)chromen-4-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-acetonyl-7-hydroxy-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HKIKAXXIWJHWLY-ZIIYPAMZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-1.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
394.126382
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H22O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
394.37258
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
154
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
394.126382
28
5
5
0
0
0
0
0
1
78